4-chloranyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyliminomethyl]-6-nitro-phenolate

Systemtic Name: 4-chloranyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyliminomethyl]-6-nitro-phenolate Openeye Name: 4-chloro-2-[3-(4-isobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyliminomethyl]-6-nitro-phenolate CAS Name: 4-chloro-2-[3-[4-(2-methylpropyl)-5-(methylthio)-1,2,4-triazol-3-yl]propyliminomethyl]-6-nitrophenolate IUPAC Name: 4-chloro-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyliminomethyl]-6-nitrophenolate Traditional Name: 4-chloro-2-[3-[4-isobutyl-5-(methylthio)-1,2,4-triazol-3-yl]propyliminomethyl]-6-nitro-phenolate Formula: C17H21ClN5O3S- MolecularWeight: 410.89834

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=NN=C1SC)CCCN=CC2=CC(=CC(=C2[O-])[N+](=O)[O-])Cl

Isomeric SMILES

CC(C)CN1C(=NN=C1SC)CCCN=CC2=CC(=CC(=C2[O-])[N+](=O)[O-])Cl

InChI

InChI=1S/C17H22ClN5O3S/c1-11(2)10-22-15(20-21-17(22)27-3)5-4-6-19-9-12-7-13(18)8-14(16(12)24)23(25)26/h7-9,11,24H,4-6,10H2,1-3H3/p-1